N'-(1-phenoxypropan-2-yl)ethanedithioamide

C11H14N2OS2 — CID 54378376

IUPACN'-(1-phenoxypropan-2-yl)ethanedithioamide
SMILESCC(COc1ccccc1)NC(=S)C(N)=S
InChIInChI=1S/C11H14N2OS2/c1-8(13-11(16)10(12)15)7-14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,12,15)(H,13,16)
InChIKeyUYEIRUKIYGVTPY-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.66
Rot. Bonds4

About N'-(1-phenoxypropan-2-yl)ethanedithioamide

N'-(1-phenoxypropan-2-yl)ethanedithioamide (PubChem CID 54378376) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N'-(1-phenoxypropan-2-yl)ethanedithioamide.

Molecular Properties

Compound NameN'-(1-phenoxypropan-2-yl)ethanedithioamide
PubChem CID54378376
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC NameN'-(1-phenoxypropan-2-yl)ethanedithioamide
SMILESCC(COc1ccccc1)NC(=S)C(N)=S
InChIInChI=1S/C11H14N2OS2/c1-8(13-11(16)10(12)15)7-14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,12,15)(H,13,16)
InChIKeyUYEIRUKIYGVTPY-UHFFFAOYSA-N
XLogP1.66
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[(2S)-1-phenoxypropan-2-yl]propanamide
CID 94625062
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750376
2,2,2-trifluoro-N-[(2R)-1-phenoxypropan-2-yl]acetamide
CID 86592663
2-(diethylamino)-N-(1-phenoxypropan-2-yl)acetamide;hydrochloride
CID 86131019
ethane;1-phenoxypropan-2-ol
CID 90926921
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904
1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
CID 100750928

Frequently Asked Questions

What is the IUPAC name of N'-(1-phenoxypropan-2-yl)ethanedithioamide?
The IUPAC name of N'-(1-phenoxypropan-2-yl)ethanedithioamide (CID 54378376) is N'-(1-phenoxypropan-2-yl)ethanedithioamide.
What is the SMILES notation for N'-(1-phenoxypropan-2-yl)ethanedithioamide?
The canonical SMILES for N'-(1-phenoxypropan-2-yl)ethanedithioamide is CC(COc1ccccc1)NC(=S)C(N)=S.
What is the InChIKey of N'-(1-phenoxypropan-2-yl)ethanedithioamide?
The InChIKey is UYEIRUKIYGVTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-8(13-11(16)10(12)15)7-14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,12,15)(H,13,16).
What are the key properties of N'-(1-phenoxypropan-2-yl)ethanedithioamide?
N'-(1-phenoxypropan-2-yl)ethanedithioamide has a molecular weight of 254.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-phenoxypropan-2-yl)ethanedithioamide is sourced from PubChem (CID 54378376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).